RefChem:118678
TL;DR: RefChem:118678 (CAS 23368-55-0) is a chemical compound with molecular formula C27H32N2O6S4 and molecular weight 608.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
Also Known As: 3,3'-Disulfopropyl-5,5'-dimethyl-9-ethylthiacarbocyanine, 5-methyl-2-pyridin-2-yl-1,2-dihydro-pyrazol-3-one, Benzothiazolium, 5-methyl-2-(2-((5-methyl-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-3-(3-sulfopropyl)-, inner salt, Benzothiazolium, 5-methyl-2-(2-((5-methyl-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-3-(3-sulfopropyl)-, inner salt, 3-[5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
| Molecular Formula | C27H32N2O6S4 |
|---|---|
| Molecular Weight | 608.11 g/mol |
| LogP | 5.8 |
| Topological Polar Surface Area | 189.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 608.1143 |
| Heavy Atoms | 39 |
| Complexity | 1100.0 |
Chemical Identifiers
| CAS Number | 23368-55-0 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)C)CCCS(=O)(=O)O |
| InChIKey | OCKFAYCPGGIZTF-UHFFFAOYSA-N |
Product Overview
RefChem:118678 (CAS 23368-55-0), with molecular formula C27H32N2O6S4 and molecular weight 608.11 g/mol. IUPAC: 3-[5-methyl-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
Chemical Property Profile of RefChem:118678
Property Insights of RefChem:118678
The XLogP value of 5.8 indicates that RefChem:118678 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 189.0 Ų indicates high polarity, suggesting RefChem:118678 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118678 has 1 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118678?
The CAS number of RefChem:118678 is 23368-55-0.
What is the molecular formula of RefChem:118678?
The molecular formula of RefChem:118678 is C27H32N2O6S4.
What is the molecular weight of RefChem:118678?
The molecular weight of RefChem:118678 is 608.11 g/mol.
Where can I buy RefChem:118678?
You can request a quote for RefChem:118678 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118678?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118678 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.